title: Thermodynamic driving force for diffusion: comparison between theory and simulation.
abstract: In previous work, lattice density functional theory equations have been recast into differential form to determine a property whose gradient is universally proportional to the diffusive flux. For color counter diffusion, this property appears as the impingement rate onto vacancies and molecules of a species whose density gradient can be influenced by diffusion. Therefore, the impingement rate of a diffusing molecule depends on the mobility of its surroundings. In order to determine the validity of this finding, molecular dynamics simulations of color counter diffusion were performed in which the mobility of the solvent was varied to determine if the flux of the diffusing species responded to the change when all other factors, such as density gradient, available volume, and temperature are held constant.
authors.affiliation: Department of Chemical & Biomolecular Engineering, The Johns Hopkins University, Baltimore, Maryland 21218, USA. jessica.whitman@jhu.edu
authors.forename: Jessica R
authors.initials: JR
authors.lastname: Whitman
authors.forename: Gregory L
authors.initials: GL
authors.lastname: Aranovich
authors.forename: Marc D
authors.initials: MD
authors.lastname: Donohue
mesh_terms: D004058:Diffusion; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D012997:Solvents / Q000737:chemistry; D013816:Thermodynamics
chemical_list: D012997:Solvents